1-oxopropane-1,2,3-tricarboxylic acid

• ChemBase ID: 128764
• Molecular Formular: C6H6O7
• Molecular Mass: 190.10764
• Monoisotopic Mass: 190.01135253
• SMILES: C(C(C(=O)C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)
• InChIKey: UFSCUAXLTRFIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxopropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: oxalosuccinate
• Synonyms: Oxalosuccinic acid

Database IDs

• CAS Number: 1948-82-9
• PubChem SID: 162223068
• PubChem CID: 972
• Wikipedia Title: Oxalosuccinic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.3778849
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -6.043961
• LogD (pH = 7.4): -9.686315
• Log P: -0.37458444
• Molar Refractivity: 35.1747 cm^3
• Polarizability: 13.966368 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true